Information card for entry 4029182

Structure parameters

• Formula: C33 H40 O4
• Calculated formula: C33 H40 O4
• SMILES: O=C1[C@]23C(=O)[C@]4(C(=O)[C@]5([C@]2(O)[C@](C)([C@@H](C5)CC=C(C)C)C4)C[C@@H]3C(c2c1cccc2)(C)C)CC=C(C)C.O=C1[C@@]23C(=O)[C@@]4(C(=O)[C@@]5([C@@]2(O)[C@@](C)([C@H](C5)CC=C(C)C)C4)C[C@H]3C(c2c1cccc2)(C)C)CC=C(C)C
• Title of publication: Biomimetic total synthesis of (±)-doitunggarcinone a and (+)-garcibracteatone.
• Authors of publication: Pepper, Henry P.; Tulip, Stephen J.; Nakano, Yuji; George, Jonathan H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2564 - 2573
• a: 15.2492 ± 0.0004 Å
• b: 7.6175 ± 0.0002 Å
• c: 23.1871 ± 0.0006 Å
• α: 90°
• β: 91.092 ± 0.002°
• γ: 90°
• Cell volume: 2692.94 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No